Related papers: CoPreTHi: a Web tool which combines transmembrane …

Background:Typically, proteins perform key biological functions by interacting with each other. As a consequence, predicting which protein pairs interact is a fundamental problem. Experimental methods are slow, expensive, and may be error…

While monomer protein structure prediction tools boast impressive accuracy, the prediction of protein complex structures remains a daunting challenge in the field. This challenge is particularly pronounced in scenarios involving complexes…

Motion prediction is a classic problem in computer vision, which aims at forecasting future motion given the observed pose sequence. Various deep learning models have been proposed, achieving state-of-the-art performance on motion…

Human motion prediction is a challenging and important task in many computer vision application domains. Existing work only implicitly models the spatial structure of the human skeleton. In this paper, we propose a novel approach that…

Accurate prediction of compound-protein interactions (CPI) remains a cornerstone challenge in computational drug discovery. While existing sequence-based approaches leverage molecular fingerprints or graph representations, they critically…

Effective mining of social media, which consists of a large number of users is a challenging task. Traditional approaches rely on the analysis of text data related to users to accomplish this task. However, text data lacks significant…

The knowledge of potentially druggable binding sites on proteins is an important preliminary step towards the discovery of novel drugs. The computational prediction of such areas can be boosted by following the recent major advances in the…

Polymers are diverse and versatile materials that have met a wide range of material application demands. They come in several flavors and architectures, e.g., homopolymers, copolymers, polymer blends, and polymers with additives. Searching…

Information on protein-protein interactions (PPIs) not only advances our understanding of molecular biology but also provides important clues for target selection in drug discovery and the design of PPI inhibitors. One of the techniques…

Drug target interaction (DTI) prediction is a cornerstone of computational drug discovery, enabling rational design, repurposing, and mechanistic insights. While deep learning has advanced DTI modeling, existing approaches primarily rely on…

Predicting the structure of a protein from its sequence is a cornerstone task of molecular biology. Established methods in the field, such as homology modeling and fragment assembly, appeared to have reached their limit. However, this year…

Surface Enhanced Laser Desorption/Ionization-Time Of Flight Mass Spectrometry (SELDI-TOF MS) is a variant of the MALDI. It is uses in many cases especially for the analysis of protein profiling and for preliminary screening tasks of complex…

Protein (receptor)--ligand interaction prediction is a critical component in computer-aided drug design, significantly influencing molecular docking and virtual screening processes. Despite the development of numerous scoring functions in…

Despite recent advancements in deep learning methods for protein structure prediction and representation, little focus has been directed at the simultaneous inclusion and prediction of protein backbone and sidechain structure information.…

We have developed a graphical user interface (GUI) based package $\mu$2mech to perform phase-field simulation for predicting microstructure evolution. The package can take inputs from ab initio calculations and CALPHAD (Calculation of Phase…

Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…

While accurate protein structure predictions are now available for nearly every observed protein sequence, predicted structures lack much of the functional context offered by experimental structure determination. We address this gap with…

This paper presents a Grid portal for protein secondary structure prediction developed by using services of Aneka, a .NET-based enterprise Grid technology. The portal is used by research scientists to discover new prediction structures in a…

Motivation: Drug discovery demands rapid quantification of compound-protein interaction (CPI). However, there is a lack of methods that can predict compound-protein affinity from sequences alone with high applicability, accuracy, and…

The integration of spatial multi-omics data from single tissues is crucial for advancing biological research. However, a significant data imbalance impedes progress: while spatial transcriptomics data is relatively abundant, spatial…